N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one

C37H45N5O3 — CID 160993855

IUPACN-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
SMILESCc1cccc(C)c1NC(=O)N1CCC2(CCC(=O)c3ccccc3N2)CC1.O=C1CCC2(CCNCC2)Nc2ccccc21
InChIInChI=1S/C23H27N3O2.C14H18N2O/c1-16-6-5-7-17(2)21(16)24-22(28)26-14-12-23(13-15-26)11-10-20(27)18-8-3-4-9-19(18)25-23;17-13-5-6-14(7-9-15-10-8-14)16-12-4-2-1-3-11(12)13/h3-9,25H,10-15H2,1-2H3,(H,24,28);1-4,15-16H,5-10H2
InChIKeyTUZGFSLSJYRSBZ-UHFFFAOYSA-N
MW607.80 g/mol
LogP6.96
Rot. Bonds1

About N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one

N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one (PubChem CID 160993855) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
PubChem CID160993855
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC NameN-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
SMILESCc1cccc(C)c1NC(=O)N1CCC2(CCC(=O)c3ccccc3N2)CC1.O=C1CCC2(CCNCC2)Nc2ccccc21
InChIInChI=1S/C23H27N3O2.C14H18N2O/c1-16-6-5-7-17(2)21(16)24-22(28)26-14-12-23(13-15-26)11-10-20(27)18-8-3-4-9-19(18)25-23;17-13-5-6-14(7-9-15-10-8-14)16-12-4-2-1-3-11(12)13/h3-9,25H,10-15H2,1-2H3,(H,24,28);1-4,15-16H,5-10H2
InChIKeyTUZGFSLSJYRSBZ-UHFFFAOYSA-N
XLogP6.96
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one with MolForge

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Related Compounds

N-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 82086576
1-bromo-3-methylbutane;ethanethiol;1'-(3-methylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one
CID 157368150
1'-acetylspiro[1H-1-benzazepine-2,4'-piperidine]-5-one;1'-acetylspiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one;methane;propan-2-ol
CID 158547190
2-cyclopropyl-N-(2,6-dimethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70760251
N-(2,6-diethylphenyl)piperazine-1-carboxamide
CID 82090590
4-(2-chlorophenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23849763
N-(2,3-dimethylphenyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxamide
CID 20888402
(3R)-N-(2,6-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431144
N-(2-fluoro-6-methylphenyl)azetidine-1-carboxamide
CID 134177696
N-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 91552167
N-(2,3,5,6-tetramethylphenyl)piperazine-1-carboxamide
CID 82302374
4-benzamido-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 43814093

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
The IUPAC name of N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one (CID 160993855) is N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
The canonical SMILES for N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one is Cc1cccc(C)c1NC(=O)N1CCC2(CCC(=O)c3ccccc3N2)CC1.O=C1CCC2(CCNCC2)Nc2ccccc21.
What is the InChIKey of N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
The InChIKey is TUZGFSLSJYRSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C14H18N2O/c1-16-6-5-7-17(2)21(16)24-22(28)26-14-12-23(13-15-26)11-10-20(27)18-8-3-4-9-19(18)25-23;17-13-5-6-14(7-9-15-10-8-14)16-12-4-2-1-3-11(12)13/h3-9,25H,10-15H2,1-2H3,(H,24,28);1-4,15-16H,5-10H2.
What are the key properties of N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one?
N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one has a molecular weight of 607.80 g/mol, XLogP of 6.96, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-5-oxospiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-1'-carboxamide;spiro[3,4-dihydro-1H-1-benzazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 160993855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).